 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on    1 cores,   16 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 21 2021 13:12:21) complex          
  
 POSCAR found type information on POSCAR  Ni Cr I 
 POSCAR found :  3 types and      11 ions
 scaLAPACK will be used

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.617192533582E+03    0.61719E+03   -0.33720E+04  3840   0.834E+02
DAV:   2     0.387525957507E+02   -0.57844E+03   -0.55297E+03  4128   0.207E+02
DAV:   3    -0.329771664517E+02   -0.71730E+02   -0.69511E+02  4032   0.698E+01
DAV:   4    -0.360733850429E+02   -0.30962E+01   -0.30908E+01  4432   0.161E+01
DAV:   5    -0.361424005572E+02   -0.69016E-01   -0.69008E-01  4848   0.254E+00    0.422E+01
RMM:   6    -0.634010321176E+02   -0.27259E+02   -0.19208E+02  3490   0.459E+01    0.767E+01
RMM:   7    -0.303483664984E+02    0.33053E+02   -0.29188E+01  3200   0.216E+01    0.387E+01
RMM:   8    -0.905775210251E+01    0.21291E+02   -0.40846E+01  3200   0.247E+01    0.269E+01
RMM:   9    -0.840643477713E-01    0.89737E+01   -0.14343E+01  3200   0.152E+01    0.292E+01
RMM:  10    -0.690807971067E+00   -0.60674E+00   -0.60505E+00  3200   0.977E+00    0.169E+01
RMM:  11     0.130976940931E+00    0.82178E+00   -0.31968E+00  3320   0.824E+00    0.151E+01
RMM:  12     0.372116035025E+00    0.24114E+00   -0.16407E+00  3200   0.489E+00    0.102E+01
RMM:  13    -0.589126176757E+01   -0.62634E+01   -0.28635E+00  3240   0.507E+00    0.774E+00
RMM:  14    -0.856121570004E+01   -0.26700E+01   -0.66102E-01  3200   0.274E+00    0.732E+00
RMM:  15    -0.115584866220E+02   -0.29973E+01   -0.91540E-01  3200   0.301E+00    0.683E+00
RMM:  16    -0.170019594017E+02   -0.54435E+01   -0.26329E+00  3200   0.437E+00    0.765E+00
RMM:  17    -0.232813795631E+02   -0.62794E+01   -0.55827E+00  3200   0.607E+00    0.623E+00
RMM:  18    -0.274159494070E+02   -0.41346E+01   -0.26380E+00  3200   0.451E+00    0.479E+00
RMM:  19    -0.309984198691E+02   -0.35825E+01   -0.19040E+00  3220   0.316E+00    0.483E+00
RMM:  20    -0.351362593470E+02   -0.41378E+01   -0.28001E+00  3223   0.336E+00    0.588E+00
RMM:  21    -0.339548802234E+02    0.11814E+01   -0.16467E-01  3214   0.980E-01    0.395E+00
RMM:  22    -0.366849931467E+02   -0.27301E+01   -0.10758E+00  3200   0.209E+00    0.380E+00
RMM:  23    -0.379422364703E+02   -0.12572E+01   -0.35508E-01  3200   0.127E+00    0.566E+00
RMM:  24    -0.379323998992E+02    0.98366E-02   -0.31127E-01  3224   0.127E+00    0.342E+00
RMM:  25    -0.386718916441E+02   -0.73949E+00   -0.15851E-01  3200   0.974E-01    0.600E+00
RMM:  26    -0.388433147888E+02   -0.17142E+00   -0.11816E-01  3200   0.912E-01    0.748E+00
RMM:  27    -0.387581679723E+02    0.85147E-01   -0.10947E-01  3217   0.890E-01    0.648E+00
RMM:  28    -0.391581869905E+02   -0.40002E+00   -0.80931E-02  3200   0.765E-01    0.509E+00
RMM:  29    -0.393683507629E+02   -0.21016E+00   -0.41224E-02  3200   0.524E-01    0.387E+00
RMM:  30    -0.398766883942E+02   -0.50834E+00   -0.14926E-01  3200   0.967E-01    0.285E+00
RMM:  31    -0.400728108559E+02   -0.19612E+00   -0.35802E-02  3276   0.445E-01    0.275E+00
RMM:  32    -0.402132263979E+02   -0.14042E+00   -0.43267E-03  3143   0.198E-01    0.272E+00
RMM:  33    -0.402996728332E+02   -0.86446E-01   -0.42823E-03  3200   0.214E-01    0.232E+00
RMM:  34    -0.403546687309E+02   -0.54996E-01   -0.50494E-03  3060   0.177E-01    0.241E+00
RMM:  35    -0.404110994991E+02   -0.56431E-01   -0.12609E-02  3140   0.288E-01    0.166E+00
RMM:  36    -0.404739874701E+02   -0.62888E-01   -0.10502E-02  3200   0.251E-01    0.134E+00
RMM:  37    -0.405114579402E+02   -0.37470E-01   -0.12309E-02  3200   0.256E-01    0.584E-01
RMM:  38    -0.405301422538E+02   -0.18684E-01   -0.14501E-03  2950   0.950E-02    0.562E-01
RMM:  39    -0.405441620122E+02   -0.14020E-01   -0.65432E-04  2918   0.781E-02    0.325E-01
RMM:  40    -0.405532806356E+02   -0.91186E-02   -0.12490E-04  2375   0.335E-02    0.339E-01
RMM:  41    -0.405678345739E+02   -0.14554E-01   -0.11876E-04  2415   0.351E-02    0.275E-01
RMM:  42    -0.405760725541E+02   -0.82380E-02   -0.28811E-04  2561   0.428E-02    0.658E-02
RMM:  43    -0.405827765397E+02   -0.67040E-02   -0.89020E-05  2318   0.227E-02    0.291E-02
RMM:  44    -0.405844530179E+02   -0.16765E-02   -0.10610E-05  2021   0.118E-02    0.109E-02
RMM:  45    -0.405848216796E+02   -0.36866E-03   -0.22497E-06  1579   0.616E-03    0.598E-03
RMM:  46    -0.405850153369E+02   -0.19366E-03   -0.79239E-07  1425   0.450E-03    0.477E-03
RMM:  47    -0.405851252400E+02   -0.10990E-03   -0.11284E-06  1335   0.465E-03    0.139E-02
RMM:  48    -0.405851436532E+02   -0.18413E-04   -0.33645E-07  1109   0.412E-03
   1 F= -.40585144E+02 E0= -.40585128E+02  d E =-.405851E+02  mag=     6.2505
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.384E+01 g(S)=  0.342E+01 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.726E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.769325868276E+02   -0.36347E+02   -0.18430E+03  3840   0.290E+02    0.771E+01
RMM:   2    -0.186687634921E+03   -0.10976E+03   -0.44327E+02  3399   0.743E+01    0.105E+02
RMM:   3    -0.104776962014E+03    0.81911E+02   -0.29862E+02  3203   0.773E+01    0.649E+01
RMM:   4    -0.523509272290E+02    0.52426E+02   -0.52553E+01  3200   0.328E+01    0.364E+01
RMM:   5    -0.469558286955E+02    0.53951E+01   -0.12620E+01  3282   0.121E+01    0.245E+01
RMM:   6    -0.432786940106E+02    0.36771E+01   -0.74433E+00  3224   0.871E+00    0.198E+01
RMM:   7    -0.439792598677E+02   -0.70057E+00   -0.18703E+00  3206   0.528E+00    0.173E+01
RMM:   8    -0.437087417267E+02    0.27052E+00   -0.14036E+00  3200   0.463E+00    0.162E+01
RMM:   9    -0.433162271847E+02    0.39251E+00   -0.59974E-01  3200   0.261E+00    0.141E+01
RMM:  10    -0.431968117432E+02    0.11942E+00   -0.12837E+00  3200   0.436E+00    0.122E+01
RMM:  11    -0.423442646545E+02    0.85255E+00   -0.57429E-01  3217   0.279E+00    0.672E+00
RMM:  12    -0.422678752867E+02    0.76389E-01   -0.51104E-01  3212   0.228E+00    0.121E+01
RMM:  13    -0.422037092781E+02    0.64166E-01   -0.48329E-02  3437   0.809E-01    0.107E+01
RMM:  14    -0.421742983470E+02    0.29411E-01   -0.86867E-03  3322   0.362E-01    0.106E+01
RMM:  15    -0.422381238083E+02   -0.63825E-01   -0.23086E-02  3154   0.566E-01    0.125E+01
RMM:  16    -0.421807057790E+02    0.57418E-01   -0.78050E-03  3125   0.328E-01    0.111E+01
RMM:  17    -0.422368595691E+02   -0.56154E-01   -0.95123E-03  3200   0.346E-01    0.133E+01
RMM:  18    -0.420891969534E+02    0.14766E+00   -0.33103E-02  3200   0.571E-01    0.823E+00
RMM:  19    -0.419908903616E+02    0.98307E-01   -0.87022E-02  3201   0.905E-01    0.367E+00
RMM:  20    -0.420024754488E+02   -0.11585E-01   -0.19007E-02  3266   0.541E-01    0.318E+00
RMM:  21    -0.420211101941E+02   -0.18635E-01   -0.52205E-03  3203   0.281E-01    0.244E+00
RMM:  22    -0.421209931022E+02   -0.99883E-01   -0.27290E-02  3201   0.504E-01    0.184E+00
RMM:  23    -0.421765351858E+02   -0.55542E-01   -0.16061E-02  3216   0.448E-01    0.130E+00
RMM:  24    -0.422238950117E+02   -0.47360E-01   -0.73487E-03  3200   0.251E-01    0.726E-01
RMM:  25    -0.422528414855E+02   -0.28946E-01   -0.11028E-02  3154   0.224E-01    0.430E-01
RMM:  26    -0.422618317949E+02   -0.89903E-02   -0.86944E-03  3200   0.245E-01    0.499E-01
RMM:  27    -0.422750997860E+02   -0.13268E-01   -0.30286E-03  3060   0.171E-01    0.542E-01
RMM:  28    -0.422785526036E+02   -0.34528E-02   -0.20013E-03  3036   0.119E-01    0.474E-01
RMM:  29    -0.422970954931E+02   -0.18543E-01   -0.26477E-03  3028   0.116E-01    0.262E-01
RMM:  30    -0.423095509618E+02   -0.12455E-01   -0.54147E-04  2776   0.608E-02    0.251E-01
RMM:  31    -0.423291546926E+02   -0.19604E-01   -0.16008E-03  2983   0.107E-01    0.200E-01
RMM:  32    -0.423344842421E+02   -0.53295E-02   -0.87970E-04  2842   0.775E-02    0.202E-01
RMM:  33    -0.423386380431E+02   -0.41538E-02   -0.50486E-04  2748   0.593E-02    0.178E-01
RMM:  34    -0.423598532344E+02   -0.21215E-01   -0.10856E-03  2877   0.766E-02    0.101E-01
RMM:  35    -0.423723797564E+02   -0.12527E-01   -0.72620E-04  2824   0.586E-02    0.121E-01
RMM:  36    -0.423921783169E+02   -0.19799E-01   -0.99506E-04  2845   0.591E-02    0.128E-01
RMM:  37    -0.424071912004E+02   -0.15013E-01   -0.41348E-04  2712   0.345E-02    0.107E-01
RMM:  38    -0.424285965196E+02   -0.21405E-01   -0.40305E-04  2679   0.351E-02    0.925E-02
RMM:  39    -0.424497991233E+02   -0.21203E-01   -0.16044E-04  2465   0.273E-02    0.838E-02
RMM:  40    -0.424645274017E+02   -0.14728E-01   -0.47817E-05  2206   0.242E-02    0.915E-02
RMM:  41    -0.424791020967E+02   -0.14575E-01   -0.24059E-05  2146   0.182E-02    0.665E-02
RMM:  42    -0.424844367809E+02   -0.53347E-02   -0.10009E-05  2051   0.127E-02    0.542E-02
RMM:  43    -0.424882574169E+02   -0.38206E-02   -0.95845E-06  2016   0.129E-02    0.416E-02
RMM:  44    -0.424904639892E+02   -0.22066E-02   -0.40919E-06  1866   0.682E-03    0.221E-02
RMM:  45    -0.424912630936E+02   -0.79910E-03   -0.39139E-06  1866   0.757E-03    0.143E-02
RMM:  46    -0.424920271000E+02   -0.76401E-03   -0.58680E-06  1914   0.753E-03    0.117E-02
RMM:  47    -0.424923462069E+02   -0.31911E-03   -0.19931E-06  1651   0.535E-03    0.181E-02
RMM:  48    -0.424925748080E+02   -0.22860E-03   -0.68543E-07  1366   0.428E-03    0.927E-03
RMM:  49    -0.424928980362E+02   -0.32323E-03   -0.20773E-06  1543   0.486E-03    0.111E-02
RMM:  50    -0.424930524530E+02   -0.15442E-03   -0.89988E-07  1364   0.414E-03    0.478E-03
RMM:  51    -0.424932411739E+02   -0.18872E-03   -0.44536E-07  1182   0.348E-03    0.288E-03
RMM:  52    -0.424933578695E+02   -0.11670E-03   -0.88739E-07  1283   0.388E-03    0.167E-03
RMM:  53    -0.424934252806E+02   -0.67411E-04   -0.30101E-07  1082   0.320E-03    0.139E-03
RMM:  54    -0.424934916039E+02   -0.66323E-04   -0.23348E-07  1087   0.321E-03    0.150E-03
RMM:  55    -0.424935169876E+02   -0.25384E-04   -0.28050E-07  1060   0.330E-03
   2 F= -.42493517E+02 E0= -.42495590E+02  d E =-.190837E+01  mag=     7.0173
 trial-energy change:   -1.908373  1 .order   -2.879679   -7.263588    1.504229
 step:   0.6850(harm=  0.8284)  dis= 0.11052  next Energy=   -42.760771 (dE=-0.218E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.465944959268E+02   -0.41010E+01   -0.13129E+02  4128   0.820E+01    0.239E+01
RMM:   2    -0.550684927596E+02   -0.84740E+01   -0.11916E+02  3278   0.496E+01    0.314E+01
RMM:   3    -0.448584421441E+02    0.10210E+02   -0.27411E+01  3299   0.220E+01    0.313E+01
RMM:   4    -0.445722971210E+02    0.28615E+00   -0.63562E+00  3216   0.100E+01    0.127E+01
RMM:   5    -0.433227117921E+02    0.12496E+01   -0.27595E+00  3236   0.669E+00    0.111E+01
RMM:   6    -0.429884592724E+02    0.33425E+00   -0.10956E+00  3200   0.398E+00    0.985E+00
RMM:   7    -0.426585604799E+02    0.32990E+00   -0.35948E-01  3220   0.218E+00    0.258E+00
RMM:   8    -0.426771331650E+02   -0.18573E-01   -0.73490E-02  3321   0.112E+00    0.313E+00
RMM:   9    -0.426453605582E+02    0.31773E-01   -0.10654E-01  3200   0.102E+00    0.419E+00
RMM:  10    -0.426669861222E+02   -0.21626E-01   -0.23687E-02  3319   0.556E-01    0.448E+00
RMM:  11    -0.426540661280E+02    0.12920E-01   -0.10043E-02  3236   0.388E-01    0.340E+00
RMM:  12    -0.426485558198E+02    0.55103E-02   -0.18256E-02  3200   0.483E-01    0.114E+00
RMM:  13    -0.426617606851E+02   -0.13205E-01   -0.31004E-02  3200   0.681E-01    0.148E+00
RMM:  14    -0.426510931621E+02    0.10668E-01   -0.15475E-02  3174   0.515E-01    0.629E-01
RMM:  15    -0.426561490194E+02   -0.50559E-02   -0.25539E-03  3203   0.172E-01    0.759E-01
RMM:  16    -0.426668920076E+02   -0.10743E-01   -0.87476E-04  3022   0.908E-02    0.384E-01
RMM:  17    -0.426826618725E+02   -0.15770E-01   -0.12487E-03  2957   0.928E-02    0.239E-01
RMM:  18    -0.426951598820E+02   -0.12498E-01   -0.60817E-04  2821   0.568E-02    0.151E-01
RMM:  19    -0.427063172968E+02   -0.11157E-01   -0.42892E-04  2690   0.426E-02    0.615E-02
RMM:  20    -0.427151242403E+02   -0.88069E-02   -0.28326E-04  2591   0.354E-02    0.241E-02
RMM:  21    -0.427213384499E+02   -0.62142E-02   -0.14250E-04  2407   0.237E-02    0.175E-02
RMM:  22    -0.427264291484E+02   -0.50907E-02   -0.12560E-04  2360   0.193E-02    0.209E-02
RMM:  23    -0.427280681618E+02   -0.16390E-02   -0.44896E-05  2092   0.120E-02    0.167E-02
RMM:  24    -0.427288732884E+02   -0.80513E-03   -0.17398E-05  1869   0.855E-03    0.112E-02
RMM:  25    -0.427295104311E+02   -0.63714E-03   -0.12449E-05  1882   0.846E-03    0.119E-02
RMM:  26    -0.427297110094E+02   -0.20058E-03   -0.48643E-06  1675   0.677E-03    0.521E-03
RMM:  27    -0.427298002957E+02   -0.89286E-04   -0.26608E-06  1619   0.563E-03    0.743E-03
RMM:  28    -0.427299333340E+02   -0.13304E-03   -0.21813E-06  1462   0.508E-03    0.487E-03
RMM:  29    -0.427300564172E+02   -0.12308E-03   -0.21025E-06  1483   0.461E-03    0.301E-03
RMM:  30    -0.427301335831E+02   -0.77166E-04   -0.12337E-06  1323   0.420E-03    0.115E-03
RMM:  31    -0.427301859878E+02   -0.52405E-04   -0.11461E-06  1287   0.410E-03    0.123E-03
RMM:  32    -0.427302303597E+02   -0.44372E-04   -0.88890E-07  1241   0.396E-03
   3 F= -.42730230E+02 E0= -.42732387E+02  d E =-.214509E+01  mag=     7.0159
 curvature:  -0.12 expect dE=-0.317E-01 dE for cont linesearch -0.866E-05
 trial: gam= 0.03193 g(F)=  0.186E+00 g(S)=  0.686E-01 ort = 0.225E-01 (trialstep = 0.937E+00)
 search vector abs. value=  0.263E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.429411161899E+02   -0.21093E+00   -0.31847E+01  4944   0.469E+01    0.691E+00
RMM:   2    -0.436687644833E+02   -0.72765E+00   -0.10779E+01  3283   0.139E+01    0.826E+00
RMM:   3    -0.440135770509E+02   -0.34481E+00   -0.29483E+00  3298   0.689E+00    0.181E+01
RMM:   4    -0.429028346417E+02    0.11107E+01   -0.57629E-01  3202   0.334E+00    0.170E+00
RMM:   5    -0.429673921853E+02   -0.64558E-01   -0.12200E-01  3352   0.133E+00    0.379E+00
RMM:   6    -0.429115649962E+02    0.55827E-01   -0.10493E-01  3208   0.117E+00    0.200E+00
RMM:   7    -0.428972689961E+02    0.14296E-01   -0.12163E-02  3256   0.426E-01    0.829E-01
RMM:   8    -0.428895678990E+02    0.77011E-02   -0.53165E-03  3380   0.219E-01    0.721E-01
RMM:   9    -0.428896975280E+02   -0.12963E-03   -0.31246E-03  3301   0.175E-01    0.954E-01
RMM:  10    -0.428849034881E+02    0.47940E-02   -0.16596E-03  3282   0.134E-01    0.348E-01
RMM:  11    -0.428864175077E+02   -0.15140E-02   -0.74966E-04  3099   0.842E-02    0.174E-01
RMM:  12    -0.428905579461E+02   -0.41404E-02   -0.14342E-03  2934   0.137E-01    0.277E-01
RMM:  13    -0.428938295185E+02   -0.32716E-02   -0.10410E-03  2927   0.117E-01    0.523E-02
RMM:  14    -0.428982805486E+02   -0.44510E-02   -0.28918E-04  2720   0.361E-02    0.389E-02
RMM:  15    -0.429006382436E+02   -0.23577E-02   -0.78982E-05  2338   0.202E-02    0.284E-02
RMM:  16    -0.429037588487E+02   -0.31206E-02   -0.62609E-05  2298   0.184E-02    0.168E-02
RMM:  17    -0.429057603699E+02   -0.20015E-02   -0.26971E-05  2207   0.149E-02    0.183E-02
RMM:  18    -0.429072025315E+02   -0.14422E-02   -0.21011E-05  2022   0.129E-02    0.991E-03
RMM:  19    -0.429086018203E+02   -0.13993E-02   -0.18502E-05  1911   0.112E-02    0.676E-03
RMM:  20    -0.429092458745E+02   -0.64405E-03   -0.11061E-05  1810   0.879E-03    0.505E-03
RMM:  21    -0.429095252213E+02   -0.27935E-03   -0.61892E-06  1703   0.791E-03    0.466E-03
RMM:  22    -0.429101017896E+02   -0.57657E-03   -0.14407E-05  1879   0.855E-03    0.380E-03
RMM:  23    -0.429102450527E+02   -0.14326E-03   -0.44993E-06  1551   0.613E-03    0.358E-03
RMM:  24    -0.429103698498E+02   -0.12480E-03   -0.39363E-06  1570   0.592E-03    0.224E-03
RMM:  25    -0.429104679097E+02   -0.98060E-04   -0.40565E-06  1593   0.547E-03    0.249E-03
RMM:  26    -0.429104959047E+02   -0.27995E-04   -0.19022E-06  1380   0.495E-03
   4 F= -.42910496E+02 E0= -.42912547E+02  d E =-.180266E+00  mag=     7.0042
 trial-energy change:   -0.180266  1 .order   -0.178681   -0.239008   -0.118353
 step:   1.7389(harm=  1.8561)  dis= 0.05482  next Energy=   -42.962131 (dE=-0.232E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.429807593818E+02   -0.70291E-01   -0.23463E+01  4928   0.403E+01    0.586E+00
RMM:   2    -0.435345204849E+02   -0.55376E+00   -0.79178E+00  3286   0.119E+01    0.758E+00
RMM:   3    -0.438789410822E+02   -0.34442E+00   -0.22981E+00  3291   0.618E+00    0.162E+01
RMM:   4    -0.429503576045E+02    0.92858E+00   -0.38444E-01  3202   0.271E+00    0.135E+00
RMM:   5    -0.429871241316E+02   -0.36767E-01   -0.77628E-02  3341   0.103E+00    0.254E+00
RMM:   6    -0.429664747828E+02    0.20649E-01   -0.80681E-02  3203   0.103E+00    0.196E+00
RMM:   7    -0.429470608759E+02    0.19414E-01   -0.13651E-02  3226   0.490E-01    0.561E-01
RMM:   8    -0.429405842663E+02    0.64766E-02   -0.46078E-03  3444   0.191E-01    0.571E-01
RMM:   9    -0.429410927622E+02   -0.50850E-03   -0.24212E-03  3243   0.167E-01    0.676E-01
RMM:  10    -0.429411283317E+02   -0.35569E-04   -0.10187E-03  3241   0.953E-02    0.338E-01
RMM:  11    -0.429430409658E+02   -0.19126E-02   -0.15619E-03  2928   0.143E-01    0.346E-01
RMM:  12    -0.429456039379E+02   -0.25630E-02   -0.10467E-03  2932   0.121E-01    0.100E-01
RMM:  13    -0.429494836058E+02   -0.38797E-02   -0.37579E-04  2800   0.412E-02    0.562E-02
RMM:  14    -0.429518620600E+02   -0.23785E-02   -0.11698E-04  2402   0.257E-02    0.277E-02
RMM:  15    -0.429552067440E+02   -0.33447E-02   -0.96639E-05  2380   0.224E-02    0.149E-02
RMM:  16    -0.429568529449E+02   -0.16462E-02   -0.30549E-05  2212   0.153E-02    0.140E-02
RMM:  17    -0.429584128535E+02   -0.15599E-02   -0.22193E-05  2145   0.139E-02    0.776E-03
RMM:  18    -0.429590698870E+02   -0.65703E-03   -0.11078E-05  1845   0.987E-03    0.776E-03
RMM:  19    -0.429599555039E+02   -0.88562E-03   -0.13647E-05  1916   0.100E-02    0.558E-03
RMM:  20    -0.429603254963E+02   -0.36999E-03   -0.77451E-06  1707   0.795E-03    0.474E-03
RMM:  21    -0.429603957523E+02   -0.70256E-04   -0.39141E-06  1526   0.693E-03    0.448E-03
RMM:  22    -0.429607159373E+02   -0.32018E-03   -0.10551E-05  1825   0.709E-03    0.321E-03
RMM:  23    -0.429608079135E+02   -0.91976E-04   -0.40681E-06  1516   0.551E-03    0.188E-03
RMM:  24    -0.429608572042E+02   -0.49291E-04   -0.24366E-06  1396   0.512E-03
   5 F= -.42960857E+02 E0= -.42962720E+02  d E =-.230627E+00  mag=     6.9974
 curvature:  -0.94 expect dE=-0.882E-01 dE for cont linesearch -0.363E-04
 trial: gam= 0.42579 g(F)=  0.387E-01 g(S)=  0.549E-01 ort =-0.319E-02 (trialstep = 0.110E+01)
 search vector abs. value=  0.139E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.431453869654E+02   -0.18458E+00   -0.20353E+01  4000   0.295E+01    0.486E+00
RMM:   2    -0.433321414072E+02   -0.18675E+00   -0.45453E+00  3393   0.896E+00    0.575E+00
RMM:   3    -0.437775687064E+02   -0.44543E+00   -0.16660E+00  3279   0.541E+00    0.125E+01
RMM:   4    -0.430675850585E+02    0.70998E+00   -0.27047E-01  3200   0.236E+00    0.267E+00
RMM:   5    -0.430838558887E+02   -0.16271E-01   -0.10901E-01  3272   0.128E+00    0.297E+00
RMM:   6    -0.430473793238E+02    0.36477E-01   -0.49493E-02  3227   0.864E-01    0.142E+00
RMM:   7    -0.430377196150E+02    0.96597E-02   -0.17134E-02  3203   0.457E-01    0.446E-01
RMM:   8    -0.430411804669E+02   -0.34609E-02   -0.44980E-03  3239   0.236E-01    0.106E+00
RMM:   9    -0.430388759604E+02    0.23045E-02   -0.20182E-03  3211   0.168E-01    0.306E-01
RMM:  10    -0.430395735520E+02   -0.69759E-03   -0.99156E-04  3131   0.128E-01    0.264E-01
RMM:  11    -0.430395731546E+02    0.39743E-06   -0.11774E-03  2846   0.134E-01    0.283E-01
RMM:  12    -0.430391047022E+02    0.46845E-03   -0.54063E-04  2763   0.956E-02    0.144E-01
RMM:  13    -0.430395331481E+02   -0.42845E-03   -0.18856E-04  2571   0.461E-02    0.672E-02
RMM:  14    -0.430400564633E+02   -0.52332E-03   -0.28058E-05  2105   0.238E-02    0.270E-02
RMM:  15    -0.430406987833E+02   -0.64232E-03   -0.15060E-05  2146   0.120E-02    0.134E-02
RMM:  16    -0.430414723950E+02   -0.77361E-03   -0.11771E-05  2066   0.100E-02    0.111E-02
RMM:  17    -0.430421068397E+02   -0.63444E-03   -0.93397E-06  2019   0.896E-03    0.744E-03
RMM:  18    -0.430427448673E+02   -0.63803E-03   -0.93402E-06  1888   0.799E-03    0.749E-03
RMM:  19    -0.430432064879E+02   -0.46162E-03   -0.65544E-06  1743   0.757E-03    0.458E-03
RMM:  20    -0.430435781110E+02   -0.37162E-03   -0.61965E-06  1803   0.684E-03    0.335E-03
RMM:  21    -0.430438955176E+02   -0.31741E-03   -0.53854E-06  1722   0.614E-03    0.250E-03
RMM:  22    -0.430441102863E+02   -0.21477E-03   -0.41803E-06  1653   0.546E-03    0.218E-03
RMM:  23    -0.430441843158E+02   -0.74030E-04   -0.18669E-06  1477   0.484E-03    0.177E-03
RMM:  24    -0.430442329166E+02   -0.48601E-04   -0.15780E-06  1380   0.433E-03
   6 F= -.43044233E+02 E0= -.43045310E+02  d E =-.833757E-01  mag=     7.0016
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.083376  1 .order   -0.083924   -0.101271   -0.066577
 step:   4.3895(harm=  3.2032)  dis= 0.10748  next Energy=   -43.132433 (dE=-0.172E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.439741227485E+02   -0.92994E+00   -0.19293E+02  3968   0.906E+01    0.141E+01
RMM:   2    -0.463262645895E+02   -0.23521E+01   -0.39259E+01  3321   0.260E+01    0.198E+01
RMM:   3    -0.481871369518E+02   -0.18609E+01   -0.16099E+01  3221   0.182E+01    0.237E+01
RMM:   4    -0.443461446170E+02    0.38410E+01   -0.17617E+00  3208   0.620E+00    0.119E+01
RMM:   5    -0.434020250621E+02    0.94412E+00   -0.15970E+00  3272   0.494E+00    0.820E+00
RMM:   6    -0.431207525143E+02    0.28127E+00   -0.46422E-01  3200   0.248E+00    0.399E+00
RMM:   7    -0.431156768607E+02    0.50757E-02   -0.15314E-01  3200   0.154E+00    0.367E+00
RMM:   8    -0.430753885973E+02    0.40288E-01   -0.37995E-02  3291   0.784E-01    0.250E+00
RMM:   9    -0.430839682503E+02   -0.85797E-02   -0.22700E-02  3230   0.567E-01    0.312E+00
RMM:  10    -0.430641928676E+02    0.19775E-01   -0.16690E-02  3211   0.485E-01    0.116E+00
RMM:  11    -0.430707018830E+02   -0.65090E-02   -0.76510E-03  3236   0.318E-01    0.939E-01
RMM:  12    -0.430755479764E+02   -0.48461E-02   -0.93726E-03  3216   0.385E-01    0.935E-01
RMM:  13    -0.430730981596E+02    0.24498E-02   -0.62331E-03  3176   0.312E-01    0.405E-01
RMM:  14    -0.430757635738E+02   -0.26654E-02   -0.42871E-04  2857   0.802E-02    0.246E-01
RMM:  15    -0.430791320540E+02   -0.33685E-02   -0.54592E-04  2852   0.791E-02    0.209E-01
RMM:  16    -0.430810930330E+02   -0.19610E-02   -0.11383E-04  2437   0.438E-02    0.451E-02
RMM:  17    -0.430838443219E+02   -0.27513E-02   -0.63349E-05  2291   0.232E-02    0.233E-02
RMM:  18    -0.430867727148E+02   -0.29284E-02   -0.53600E-05  2273   0.155E-02    0.267E-02
RMM:  19    -0.430911645457E+02   -0.43918E-02   -0.11807E-04  2438   0.205E-02    0.172E-02
RMM:  20    -0.430946464929E+02   -0.34819E-02   -0.11096E-04  2363   0.185E-02    0.107E-02
RMM:  21    -0.430965505024E+02   -0.19040E-02   -0.51894E-05  2036   0.126E-02    0.633E-03
RMM:  22    -0.430973463566E+02   -0.79585E-03   -0.17228E-05  1858   0.799E-03    0.433E-03
RMM:  23    -0.430977836376E+02   -0.43728E-03   -0.61068E-06  1757   0.620E-03    0.446E-03
RMM:  24    -0.430979308131E+02   -0.14718E-03   -0.25168E-06  1566   0.484E-03    0.284E-03
RMM:  25    -0.430980239857E+02   -0.93173E-04   -0.80296E-07  1359   0.420E-03    0.471E-03
RMM:  26    -0.430981425593E+02   -0.11857E-03   -0.11136E-06  1368   0.419E-03    0.175E-03
RMM:  27    -0.430982262062E+02   -0.83647E-04   -0.64712E-07  1222   0.373E-03    0.163E-03
RMM:  28    -0.430983106773E+02   -0.84471E-04   -0.90278E-07  1215   0.370E-03    0.139E-03
RMM:  29    -0.430983935622E+02   -0.82885E-04   -0.92691E-07  1197   0.362E-03    0.124E-03
RMM:  30    -0.430984482640E+02   -0.54702E-04   -0.29386E-07  1082   0.338E-03    0.115E-03
RMM:  31    -0.430985298527E+02   -0.81589E-04   -0.62090E-07  1133   0.352E-03    0.109E-03
RMM:  32    -0.430985917955E+02   -0.61943E-04   -0.51894E-07  1108   0.350E-03    0.117E-03
RMM:  33    -0.430986627714E+02   -0.70976E-04   -0.54775E-07  1077   0.346E-03    0.102E-03
RMM:  34    -0.430987302360E+02   -0.67465E-04   -0.35720E-07  1064   0.340E-03    0.604E-04
RMM:  35    -0.430987654035E+02   -0.35167E-04   -0.18413E-07   968   0.331E-03
   7 F= -.43098765E+02 E0= -.43098662E+02  d E =-.137908E+00  mag=     7.0013
 curvature:  -1.64 expect dE=-0.305E+00 dE for cont linesearch -0.803E-02
 ZBRENT: interpolating
 opt :   3.4010  next Energy=   -43.111634 (dE=-0.151E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.431633815838E+02   -0.64651E-01   -0.15406E+01  4160   0.253E+01    0.472E+00
RMM:   2    -0.433553023582E+02   -0.19192E+00   -0.42336E+00  3293   0.800E+00    0.482E+00
RMM:   3    -0.436843468763E+02   -0.32904E+00   -0.12686E+00  3279   0.442E+00    0.129E+01
RMM:   4    -0.430891235136E+02    0.59522E+00   -0.27892E-01  3218   0.234E+00    0.165E+00
RMM:   5    -0.431456571459E+02   -0.56534E-01   -0.76742E-02  3266   0.105E+00    0.312E+00
RMM:   6    -0.431063766920E+02    0.39280E-01   -0.74279E-02  3200   0.104E+00    0.188E+00
RMM:   7    -0.431039255757E+02    0.24511E-02   -0.13666E-02  3217   0.500E-01    0.868E-01
RMM:   8    -0.431079249418E+02   -0.39994E-02   -0.37126E-03  3267   0.219E-01    0.885E-01
RMM:   9    -0.431073677021E+02    0.55724E-03   -0.28063E-03  3190   0.210E-01    0.744E-01
RMM:  10    -0.431071287473E+02    0.23895E-03   -0.19771E-03  3200   0.156E-01    0.425E-01
RMM:  11    -0.431073015806E+02   -0.17283E-03   -0.13252E-03  2994   0.147E-01    0.364E-01
RMM:  12    -0.431079999685E+02   -0.69839E-03   -0.49130E-04  2866   0.848E-02    0.115E-01
RMM:  13    -0.431088987934E+02   -0.89882E-03   -0.49243E-04  2848   0.654E-02    0.149E-01
RMM:  14    -0.431088933418E+02    0.54516E-05   -0.10812E-04  2414   0.414E-02
   8 F= -.43108893E+02 E0= -.43108802E+02  d E =-.148036E+00  mag=     6.9992
 curvature:  -2.63 expect dE=-0.314E+00 dE for cont linesearch -0.178E-03
 trial: gam= 1.35556 g(F)=  0.941E-01 g(S)=  0.252E-01 ort =-0.306E-02 (trialstep = 0.590E+00)
 search vector abs. value=  0.366E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.430960507196E+02    0.12848E-01   -0.18196E+01  4000   0.203E+01    0.160E+00
RMM:   2    -0.433390595965E+02   -0.24301E+00   -0.13166E+00  3332   0.460E+00    0.631E+00
RMM:   3    -0.431738221625E+02    0.16524E+00   -0.19338E-01  3240   0.185E+00    0.138E+00
RMM:   4    -0.431963986493E+02   -0.22576E-01   -0.42317E-02  3232   0.805E-01    0.237E+00
RMM:   5    -0.431721956635E+02    0.24203E-01   -0.23381E-02  3223   0.616E-01    0.539E-01
RMM:   6    -0.431736564760E+02   -0.14608E-02   -0.28414E-03  3200   0.228E-01    0.545E-01
RMM:   7    -0.431738451918E+02   -0.18872E-03   -0.24273E-03  3185   0.175E-01    0.256E-01
RMM:   8    -0.431744658638E+02   -0.62067E-03   -0.17265E-03  3169   0.145E-01    0.318E-01
RMM:   9    -0.431743858279E+02    0.80036E-04   -0.75644E-04  2821   0.114E-01    0.275E-01
RMM:  10    -0.431744486499E+02   -0.62822E-04   -0.20590E-04  2624   0.591E-02    0.213E-01
RMM:  11    -0.431744620658E+02   -0.13416E-04   -0.84612E-05  2345   0.344E-02
   9 F= -.43174462E+02 E0= -.43174132E+02  d E =-.655687E-01  mag=     6.9964
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.065569  1 .order   -0.063957   -0.068039   -0.059876
 step:   2.3619(harm=  4.9214)  dis= 0.11310  next Energy=   -43.392436 (dE=-0.284E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.426109810288E+02    0.56347E+00   -0.17179E+02  3616   0.633E+01    0.461E+00
RMM:   2    -0.444495385613E+02   -0.18386E+01   -0.11058E+01  3321   0.133E+01    0.134E+01
RMM:   3    -0.434625515183E+02    0.98699E+00   -0.15209E+00  3240   0.526E+00    0.101E+01
RMM:   4    -0.434958662867E+02   -0.33315E-01   -0.56567E-01  3299   0.291E+00    0.596E+00
RMM:   5    -0.433094795360E+02    0.18639E+00   -0.22090E-01  3206   0.202E+00    0.155E+00
RMM:   6    -0.433229742232E+02   -0.13495E-01   -0.16695E-02  3280   0.562E-01    0.197E+00
RMM:   7    -0.433105807168E+02    0.12394E-01   -0.22258E-02  3200   0.520E-01    0.503E-01
RMM:   8    -0.433153192641E+02   -0.47385E-02   -0.72185E-03  3231   0.301E-01    0.715E-01
RMM:   9    -0.433155144445E+02   -0.19518E-03   -0.32441E-03  3207   0.205E-01    0.740E-01
RMM:  10    -0.433160978161E+02   -0.58337E-03   -0.16570E-03  3193   0.164E-01    0.456E-01
RMM:  11    -0.433160136674E+02    0.84149E-04   -0.14239E-03  2885   0.146E-01    0.335E-01
RMM:  12    -0.433168453941E+02   -0.83173E-03   -0.45992E-04  2831   0.851E-02    0.140E-01
RMM:  13    -0.433178342950E+02   -0.98890E-03   -0.31616E-04  2717   0.562E-02    0.871E-02
RMM:  14    -0.433183384090E+02   -0.50411E-03   -0.67791E-05  2248   0.330E-02    0.277E-02
RMM:  15    -0.433188265411E+02   -0.48813E-03   -0.33818E-05  2140   0.169E-02    0.128E-02
RMM:  16    -0.433194783293E+02   -0.65179E-03   -0.44682E-05  2211   0.164E-02    0.156E-02
RMM:  17    -0.433197813223E+02   -0.30299E-03   -0.23874E-05  2034   0.140E-02    0.101E-02
RMM:  18    -0.433200415444E+02   -0.26022E-03   -0.20200E-05  2003   0.131E-02    0.574E-03
RMM:  19    -0.433203175011E+02   -0.27596E-03   -0.26353E-05  2001   0.106E-02    0.416E-03
RMM:  20    -0.433204766265E+02   -0.15913E-03   -0.19851E-05  1921   0.948E-03    0.344E-03
RMM:  21    -0.433205449090E+02   -0.68282E-04   -0.74060E-06  1814   0.735E-03    0.352E-03
RMM:  22    -0.433205761872E+02   -0.31278E-04   -0.26973E-06  1607   0.591E-03
  10 F= -.43320576E+02 E0= -.43321316E+02  d E =-.211683E+00  mag=     6.9973
 curvature:  -5.08 expect dE=-0.322E+00 dE for cont linesearch -0.552E-01
 ZBRENT: increasing intervall
 opt :   5.9047  next Energy=   -43.407775 (dE=-0.299E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.401945492539E+02    0.31260E+01   -0.80555E+02  3568   0.141E+02    0.979E+00
RMM:   2    -0.461530056547E+02   -0.59585E+01   -0.39574E+01  3296   0.242E+01    0.187E+01
RMM:   3    -0.441146468507E+02    0.20384E+01   -0.67015E+00  3240   0.109E+01    0.232E+01
RMM:   4    -0.442113653879E+02   -0.96719E-01   -0.24127E+00  3326   0.593E+00    0.119E+01
RMM:   5    -0.434758496312E+02    0.73552E+00   -0.14100E+00  3200   0.505E+00    0.636E+00
RMM:   6    -0.433078166184E+02    0.16803E+00   -0.13574E-01  3208   0.166E+00    0.308E+00
RMM:   7    -0.433069902060E+02    0.82641E-03   -0.37472E-02  3376   0.614E-01    0.295E+00
RMM:   8    -0.433194933671E+02   -0.12503E-01   -0.89966E-02  3234   0.114E+00    0.396E+00
RMM:   9    -0.432603240100E+02    0.59169E-01   -0.52215E-02  3203   0.933E-01    0.142E+00
RMM:  10    -0.432674753736E+02   -0.71514E-02   -0.22660E-02  3200   0.555E-01    0.146E+00
RMM:  11    -0.432632983064E+02    0.41771E-02   -0.11815E-02  3200   0.445E-01    0.103E+00
RMM:  12    -0.432716637712E+02   -0.83655E-02   -0.34473E-03  3251   0.228E-01    0.851E-01
RMM:  13    -0.432808385654E+02   -0.91748E-02   -0.35074E-03  3124   0.182E-01    0.173E-01
RMM:  14    -0.432830745259E+02   -0.22360E-02   -0.50270E-04  2891   0.994E-02    0.132E-01
RMM:  15    -0.432847528182E+02   -0.16783E-02   -0.17257E-04  2552   0.465E-02    0.115E-01
RMM:  16    -0.432861088284E+02   -0.13560E-02   -0.12886E-04  2467   0.385E-02    0.495E-02
RMM:  17    -0.432875907016E+02   -0.14819E-02   -0.18633E-04  2604   0.376E-02    0.761E-02
RMM:  18    -0.432897142967E+02   -0.21236E-02   -0.14605E-04  2503   0.301E-02    0.377E-02
RMM:  19    -0.432921990509E+02   -0.24848E-02   -0.10211E-04  2377   0.231E-02    0.442E-02
RMM:  20    -0.432950334721E+02   -0.28344E-02   -0.79189E-05  2324   0.188E-02    0.248E-02
RMM:  21    -0.433007230041E+02   -0.56895E-02   -0.21244E-04  2545   0.254E-02    0.276E-02
RMM:  22    -0.433036089446E+02   -0.28859E-02   -0.47286E-05  2036   0.130E-02    0.267E-02
RMM:  23    -0.433063955008E+02   -0.27866E-02   -0.18961E-05  1952   0.919E-03    0.220E-02
RMM:  24    -0.433096287668E+02   -0.32333E-02   -0.17706E-05  1979   0.899E-03    0.149E-02
RMM:  25    -0.433134300425E+02   -0.38013E-02   -0.18713E-05  1951   0.912E-03    0.113E-02
RMM:  26    -0.433165412234E+02   -0.31112E-02   -0.77511E-06  1821   0.707E-03    0.898E-03
RMM:  27    -0.433186231382E+02   -0.20819E-02   -0.40045E-06  1711   0.582E-03    0.683E-03
RMM:  28    -0.433195021015E+02   -0.87896E-03   -0.33736E-06  1620   0.513E-03    0.439E-03
RMM:  29    -0.433197410436E+02   -0.23894E-03   -0.18344E-06  1408   0.453E-03    0.329E-03
RMM:  30    -0.433198767012E+02   -0.13566E-03   -0.28201E-06  1565   0.479E-03    0.206E-03
RMM:  31    -0.433199872970E+02   -0.11060E-03   -0.10580E-06  1280   0.389E-03    0.154E-03
RMM:  32    -0.433200589010E+02   -0.71604E-04   -0.76963E-07  1190   0.380E-03    0.135E-03
RMM:  33    -0.433201194962E+02   -0.60595E-04   -0.57272E-07  1132   0.369E-03    0.108E-03
RMM:  34    -0.433201427239E+02   -0.23228E-04   -0.18176E-07  1022   0.359E-03
  11 F= -.43320143E+02 E0= -.43319284E+02  d E =-.211249E+00  mag=     6.8121
 curvature:  -8.04 expect dE=-0.161E+01 dE for cont linesearch -0.128E+00
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   3.9627  next Energy=   -43.371007 (dE=-0.262E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.425904640599E+02    0.72966E+00   -0.20600E+02  3840   0.677E+01    0.626E+00
RMM:   2    -0.493765256283E+02   -0.67861E+01   -0.18203E+01  3297   0.155E+01    0.473E+01
RMM:   3    -0.441983230279E+02    0.51782E+01   -0.41815E+00  3281   0.811E+00    0.129E+01
RMM:   4    -0.435807736064E+02    0.61755E+00   -0.19476E+00  3202   0.586E+00    0.582E+00
RMM:   5    -0.433782437262E+02    0.20253E+00   -0.38263E-01  3290   0.275E+00    0.243E+00
RMM:   6    -0.433748212916E+02    0.34224E-02   -0.19444E-02  3290   0.441E-01    0.171E+00
RMM:   7    -0.433634224481E+02    0.11399E-01   -0.27525E-02  3248   0.538E-01    0.145E+00
RMM:   8    -0.433726784023E+02   -0.92560E-02   -0.72980E-03  3273   0.306E-01    0.201E+00
RMM:   9    -0.433721814361E+02    0.49697E-03   -0.24691E-03  3252   0.199E-01    0.202E+00
RMM:  10    -0.433687273159E+02    0.34541E-02   -0.80171E-04  3039   0.100E-01    0.196E+00
RMM:  11    -0.433656200164E+02    0.31073E-02   -0.63167E-04  2960   0.945E-02    0.191E+00
RMM:  12    -0.433671701655E+02   -0.15501E-02   -0.22141E-04  2689   0.481E-02    0.191E+00
RMM:  13    -0.433707556470E+02   -0.35855E-02   -0.19624E-02  3200   0.507E-01    0.141E+00
RMM:  14    -0.433615163245E+02    0.92393E-02   -0.88170E-03  3200   0.315E-01    0.777E-01
RMM:  15    -0.433593411581E+02    0.21752E-02   -0.10142E-02  3220   0.326E-01    0.319E-01
RMM:  16    -0.433478257611E+02    0.11515E-01   -0.29708E-03  3185   0.144E-01    0.311E-01
RMM:  17    -0.433426276206E+02    0.51981E-02   -0.66325E-04  2984   0.949E-02    0.122E-01
RMM:  18    -0.433438294340E+02   -0.12018E-02   -0.40876E-04  2821   0.640E-02    0.115E-01
RMM:  19    -0.433454276857E+02   -0.15983E-02   -0.28332E-04  2714   0.408E-02    0.680E-02
RMM:  20    -0.433454247894E+02    0.28964E-05   -0.20416E-04  2502   0.281E-02
  12 F= -.43345425E+02 E0= -.43346783E+02  d E =-.236531E+00  mag=     6.8795
 curvature:  -3.16 expect dE=-0.251E+00 dE for cont linesearch -0.108E-02
 trial: gam= 0.25082 g(F)=  0.477E-01 g(S)=  0.319E-01 ort = 0.112E-01 (trialstep = 0.126E+01)
 search vector abs. value=  0.108E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.434028670482E+02   -0.57439E-01   -0.14672E+01  4800   0.242E+01    0.396E+00
RMM:   2    -0.459860940932E+02   -0.25832E+01   -0.32474E+00  3210   0.652E+00    0.323E+01
RMM:   3    -0.434025594153E+02    0.25835E+01   -0.98776E-01  3276   0.405E+00    0.285E+00
RMM:   4    -0.435513966440E+02   -0.14884E+00   -0.25922E-01  3200   0.215E+00    0.571E+00
RMM:   5    -0.434695921200E+02    0.81805E-01   -0.18306E-01  3200   0.174E+00    0.366E+00
RMM:   6    -0.434557331986E+02    0.13859E-01   -0.27775E-02  3313   0.745E-01    0.347E+00
RMM:   7    -0.434453114899E+02    0.10422E-01   -0.18806E-02  3250   0.466E-01    0.288E+00
RMM:   8    -0.434347365976E+02    0.10575E-01   -0.10834E-02  3239   0.354E-01    0.191E+00
RMM:   9    -0.434278214953E+02    0.69151E-02   -0.78055E-03  3203   0.341E-01    0.881E-01
RMM:  10    -0.434301709296E+02   -0.23494E-02   -0.25827E-03  3127   0.186E-01    0.947E-01
RMM:  11    -0.434296734322E+02    0.49750E-03   -0.91186E-04  3012   0.124E-01    0.849E-01
RMM:  12    -0.434307098698E+02   -0.10364E-02   -0.95380E-04  2931   0.116E-01    0.708E-01
RMM:  13    -0.434332371445E+02   -0.25273E-02   -0.28544E-03  3080   0.195E-01    0.355E-01
RMM:  14    -0.434348348632E+02   -0.15977E-02   -0.22525E-03  3094   0.171E-01    0.141E-01
RMM:  15    -0.434359289200E+02   -0.10941E-02   -0.79974E-04  3034   0.858E-02    0.573E-02
RMM:  16    -0.434365640831E+02   -0.63516E-03   -0.18781E-04  2569   0.485E-02    0.333E-02
RMM:  17    -0.434366535550E+02   -0.89472E-04   -0.82867E-05  2297   0.254E-02    0.284E-02
RMM:  18    -0.434365686730E+02    0.84882E-04   -0.50228E-05  2181   0.185E-02    0.251E-02
RMM:  19    -0.434368166281E+02   -0.24796E-03   -0.17893E-05  2092   0.124E-02    0.214E-02
RMM:  20    -0.434383402726E+02   -0.15236E-02   -0.21515E-05  2040   0.141E-02    0.188E-02
RMM:  21    -0.434412974622E+02   -0.29572E-02   -0.32585E-05  2037   0.130E-02    0.218E-02
RMM:  22    -0.434427894497E+02   -0.14920E-02   -0.17839E-05  2061   0.107E-02    0.175E-02
RMM:  23    -0.434448158138E+02   -0.20264E-02   -0.12920E-05  1915   0.975E-03    0.193E-02
RMM:  24    -0.434472706130E+02   -0.24548E-02   -0.13362E-05  1932   0.105E-02    0.109E-02
RMM:  25    -0.434504167927E+02   -0.31462E-02   -0.23040E-05  1973   0.113E-02    0.937E-03
RMM:  26    -0.434536553564E+02   -0.32386E-02   -0.33271E-05  1899   0.943E-03    0.105E-02
RMM:  27    -0.434556351656E+02   -0.19798E-02   -0.12989E-05  1820   0.793E-03    0.110E-02
RMM:  28    -0.434571527824E+02   -0.15176E-02   -0.88498E-06  1664   0.642E-03    0.838E-03
RMM:  29    -0.434580357775E+02   -0.88300E-03   -0.52995E-06  1583   0.533E-03    0.324E-03
RMM:  30    -0.434585310480E+02   -0.49527E-03   -0.30822E-06  1502   0.474E-03    0.199E-03
RMM:  31    -0.434587447888E+02   -0.21374E-03   -0.13080E-06  1328   0.402E-03    0.131E-03
RMM:  32    -0.434588457810E+02   -0.10099E-03   -0.84036E-07  1212   0.366E-03    0.111E-03
RMM:  33    -0.434589163008E+02   -0.70520E-04   -0.51937E-07  1175   0.355E-03    0.113E-03
RMM:  34    -0.434589361331E+02   -0.19832E-04   -0.87466E-08   988   0.337E-03
  13 F= -.43458936E+02 E0= -.43459825E+02  d E =-.113511E+00  mag=     7.0008
 trial-energy change:   -0.113511  1 .order   -0.078051   -0.104285   -0.051816
 step:   1.4821(harm=  2.5141)  dis= 0.03458  next Energy=   -43.463564 (dE=-0.118E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.434666501321E+02   -0.77338E-02   -0.42984E-01  4736   0.421E+00    0.628E-01
RMM:   2    -0.435019172915E+02   -0.35267E-01   -0.86057E-02  3234   0.112E+00    0.379E+00
RMM:   3    -0.434619993722E+02    0.39918E-01   -0.30040E-02  3246   0.724E-01    0.401E-01
RMM:   4    -0.434674629325E+02   -0.54636E-02   -0.32106E-03  3256   0.268E-01    0.417E-01
RMM:   5    -0.434674408916E+02    0.22041E-04   -0.27899E-03  3140   0.205E-01    0.340E-01
RMM:   6    -0.434669583600E+02    0.48253E-03   -0.17234E-03  3012   0.177E-01    0.157E-01
RMM:   7    -0.434667784521E+02    0.17991E-03   -0.24499E-04  2710   0.706E-02    0.100E-01
RMM:   8    -0.434667842130E+02   -0.57609E-05   -0.13035E-04  2557   0.472E-02
  14 F= -.43466784E+02 E0= -.43467653E+02  d E =-.121359E+00  mag=     7.0009
 curvature:  -0.52 expect dE=-0.121E-01 dE for cont linesearch -0.615E-02
 ZBRENT: increasing intervall
 opt :   1.9165  next Energy=   -43.479958 (dE=-0.135E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.434772155290E+02   -0.10437E-01   -0.17108E+00  4640   0.840E+00    0.125E+00
RMM:   2    -0.436383080573E+02   -0.16109E+00   -0.33578E-01  3228   0.221E+00    0.113E+01
RMM:   3    -0.434641633045E+02    0.17414E+00   -0.99384E-02  3248   0.131E+00    0.649E-01
RMM:   4    -0.434788117688E+02   -0.14648E-01   -0.11743E-02  3300   0.489E-01    0.600E-01
RMM:   5    -0.434797296286E+02   -0.91786E-03   -0.66187E-03  3213   0.329E-01    0.575E-01
RMM:   6    -0.434783968903E+02    0.13327E-02   -0.52118E-03  3140   0.290E-01    0.401E-01
RMM:   7    -0.434783576487E+02    0.39242E-04   -0.15893E-03  3128   0.161E-01    0.517E-01
RMM:   8    -0.434777109998E+02    0.64665E-03   -0.98525E-04  3020   0.129E-01    0.415E-01
RMM:   9    -0.434771275447E+02    0.58346E-03   -0.34514E-04  2725   0.725E-02    0.183E-01
RMM:  10    -0.434771434091E+02   -0.15864E-04   -0.13793E-04  2557   0.399E-02
  15 F= -.43477143E+02 E0= -.43477957E+02  d E =-.131719E+00  mag=     7.0009
 curvature:  -1.12 expect dE=-0.230E-01 dE for cont linesearch -0.496E-02
 ZBRENT: increasing intervall
 opt :   2.7853  next Energy=   -43.484197 (dE=-0.139E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.434750943600E+02    0.20332E-02   -0.67904E+00  4560   0.167E+01    0.252E+00
RMM:   2    -0.443178239764E+02   -0.84273E+00   -0.13676E+00  3247   0.441E+00    0.254E+01
RMM:   3    -0.434672262468E+02    0.85060E+00   -0.35075E-01  3256   0.242E+00    0.129E+00
RMM:   4    -0.434910402533E+02   -0.23814E-01   -0.50560E-02  3286   0.958E-01    0.134E+00
RMM:   5    -0.435046623676E+02   -0.13622E-01   -0.59355E-02  3226   0.938E-01    0.203E+00
RMM:   6    -0.434834681332E+02    0.21194E-01   -0.23763E-02  3203   0.650E-01    0.114E+00
RMM:   7    -0.434811833426E+02    0.22848E-02   -0.92082E-03  3200   0.362E-01    0.800E-01
RMM:   8    -0.434824285796E+02   -0.12452E-02   -0.30748E-03  3218   0.218E-01    0.116E+00
RMM:   9    -0.434791945278E+02    0.32341E-02   -0.17085E-03  3133   0.159E-01    0.791E-01
RMM:  10    -0.434783580084E+02    0.83652E-03   -0.22469E-03  3080   0.179E-01    0.519E-01
RMM:  11    -0.434779161783E+02    0.44183E-03   -0.72912E-04  2996   0.111E-01    0.266E-01
RMM:  12    -0.434783863994E+02   -0.47022E-03   -0.19049E-04  2499   0.421E-02    0.159E-01
RMM:  13    -0.434784418498E+02   -0.55450E-04   -0.56877E-05  2198   0.318E-02    0.141E-01
RMM:  14    -0.434789328960E+02   -0.49105E-03   -0.71700E-05  2209   0.307E-02    0.984E-02
RMM:  15    -0.434797010495E+02   -0.76815E-03   -0.34316E-04  2734   0.707E-02    0.314E-02
RMM:  16    -0.434800427071E+02   -0.34166E-03   -0.22834E-05  2094   0.215E-02    0.161E-02
RMM:  17    -0.434802764092E+02   -0.23370E-03   -0.60319E-06  2031   0.102E-02    0.110E-02
RMM:  18    -0.434809537088E+02   -0.67730E-03   -0.14853E-05  2090   0.104E-02    0.128E-02
RMM:  19    -0.434813360972E+02   -0.38239E-03   -0.80487E-06  1816   0.703E-03    0.809E-03
RMM:  20    -0.434815610329E+02   -0.22494E-03   -0.33283E-06  1691   0.619E-03    0.457E-03
RMM:  21    -0.434817897372E+02   -0.22870E-03   -0.28654E-06  1595   0.499E-03    0.317E-03
RMM:  22    -0.434820044213E+02   -0.21468E-03   -0.36019E-06  1585   0.484E-03    0.245E-03
RMM:  23    -0.434820917084E+02   -0.87287E-04   -0.11446E-06  1324   0.404E-03    0.174E-03
RMM:  24    -0.434821288128E+02   -0.37104E-04   -0.69304E-07  1239   0.384E-03
  16 F= -.43482129E+02 E0= -.43482776E+02  d E =-.136704E+00  mag=     7.0008
 curvature:  -1.59 expect dE=-0.962E-01 dE for cont linesearch -0.169E-02
 trial: gam= 0.98419 g(F)=  0.193E-01 g(S)=  0.410E-01 ort =-0.107E-01 (trialstep = 0.118E+01)
 search vector abs. value=  0.144E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.441391307547E+02   -0.65704E+00   -0.19460E+01  3840   0.228E+01    0.712E+00
RMM:   2    -0.458794411459E+02   -0.17403E+01   -0.78479E+00  3200   0.114E+01    0.288E+01
RMM:   3    -0.442265973450E+02    0.16528E+01   -0.20160E+00  3237   0.531E+00    0.110E+01
RMM:   4    -0.441071226509E+02    0.11947E+00   -0.31699E+00  3244   0.704E+00    0.927E+00
RMM:   5    -0.435393754809E+02    0.56775E+00   -0.42462E-01  3200   0.298E+00    0.286E+00
RMM:   6    -0.435804861614E+02   -0.41111E-01   -0.69094E-02  3283   0.832E-01    0.383E+00
RMM:   7    -0.435154946236E+02    0.64992E-01   -0.39431E-02  3233   0.693E-01    0.214E+00
RMM:   8    -0.435168871389E+02   -0.13925E-02   -0.79589E-03  3283   0.304E-01    0.182E+00
RMM:   9    -0.435142420414E+02    0.26451E-02   -0.42686E-03  3207   0.258E-01    0.147E+00
RMM:  10    -0.435097517442E+02    0.44903E-02   -0.43343E-03  3200   0.252E-01    0.484E-01
RMM:  11    -0.435113063852E+02   -0.15546E-02   -0.31154E-03  3180   0.220E-01    0.517E-01
RMM:  12    -0.435106966322E+02    0.60975E-03   -0.24324E-03  3129   0.206E-01    0.338E-01
RMM:  13    -0.435104970875E+02    0.19954E-03   -0.98385E-04  3020   0.121E-01    0.170E-01
RMM:  14    -0.435107640161E+02   -0.26693E-03   -0.38052E-04  3003   0.822E-02    0.520E-02
RMM:  15    -0.435109717266E+02   -0.20771E-03   -0.58518E-05  2252   0.306E-02    0.116E-01
RMM:  16    -0.435111130587E+02   -0.14133E-03   -0.36537E-05  2115   0.243E-02    0.213E-02
RMM:  17    -0.435112959614E+02   -0.18290E-03   -0.14362E-05  2080   0.124E-02    0.404E-02
RMM:  18    -0.435115057780E+02   -0.20982E-03   -0.10760E-05  2029   0.961E-03    0.242E-02
RMM:  19    -0.435116819926E+02   -0.17621E-03   -0.87722E-06  2081   0.964E-03    0.138E-02
RMM:  20    -0.435118026263E+02   -0.12063E-03   -0.41939E-06  1706   0.626E-03    0.950E-03
RMM:  21    -0.435119107895E+02   -0.10816E-03   -0.38025E-06  1739   0.561E-03    0.403E-03
RMM:  22    -0.435120321691E+02   -0.12138E-03   -0.40122E-06  1616   0.481E-03    0.336E-03
RMM:  23    -0.435120952397E+02   -0.63071E-04   -0.23409E-06  1422   0.411E-03    0.155E-03
RMM:  24    -0.435121443818E+02   -0.49142E-04   -0.32401E-06  1514   0.433E-03
  17 F= -.43512144E+02 E0= -.43512573E+02  d E =-.300156E-01  mag=     6.9990
 trial-energy change:   -0.030016  1 .order   -0.030414   -0.058659   -0.002168
 step:   1.2263(harm=  1.2242)  dis= 0.03761  next Energy=   -43.512188 (dE=-0.301E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435132230761E+02   -0.11278E-02   -0.30685E-02  4000   0.892E-01    0.286E-01
RMM:   2    -0.435158061925E+02   -0.25831E-02   -0.14941E-02  3200   0.508E-01    0.102E+00
RMM:   3    -0.435125803702E+02    0.32258E-02   -0.38160E-03  3144   0.254E-01    0.621E-01
RMM:   4    -0.435129628304E+02   -0.38246E-03   -0.40115E-03  3084   0.265E-01    0.400E-01
RMM:   5    -0.435122343332E+02    0.72850E-03   -0.82197E-04  2996   0.131E-01    0.129E-01
RMM:   6    -0.435122143916E+02    0.19942E-04   -0.67431E-05  2232   0.290E-02
  18 F= -.43512214E+02 E0= -.43512625E+02  d E =-.300856E-01  mag=     6.9992
 curvature:  -1.77 expect dE=-0.291E-01 dE for cont linesearch -0.757E-03
 ZBRENT: increasing intervall
 opt :   1.3210  next Energy=   -43.513527 (dE=-0.314E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435162170100E+02   -0.39827E-02   -0.12134E-01  3920   0.177E+00    0.582E-01
RMM:   2    -0.435310955092E+02   -0.14878E-01   -0.64336E-02  3200   0.104E+00    0.255E+00
RMM:   3    -0.435124095966E+02    0.18686E-01   -0.15841E-02  3209   0.516E-01    0.104E+00
RMM:   4    -0.435156563594E+02   -0.32468E-02   -0.18378E-02  3151   0.555E-01    0.793E-01
RMM:   5    -0.435120824152E+02    0.35739E-02   -0.32905E-03  3167   0.254E-01    0.280E-01
RMM:   6    -0.435120181806E+02    0.64235E-04   -0.35311E-04  3043   0.667E-02    0.170E-01
RMM:   7    -0.435120017993E+02    0.16381E-04   -0.14312E-04  2578   0.478E-02
  19 F= -.43512002E+02 E0= -.43512401E+02  d E =-.298730E-01  mag=     6.9993
 curvature:  -3.07 expect dE=-0.575E-01 dE for cont linesearch -0.198E-02
 ZBRENT: increasing intervall
 opt :   1.5103  next Energy=   -43.514165 (dE=-0.320E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435271778611E+02   -0.15160E-01   -0.48637E-01  3824   0.355E+00    0.116E+00
RMM:   2    -0.435845117557E+02   -0.57334E-01   -0.24831E-01  3200   0.203E+00    0.516E+00
RMM:   3    -0.435164066450E+02    0.68105E-01   -0.60980E-02  3218   0.993E-01    0.203E+00
RMM:   4    -0.435252126997E+02   -0.88061E-02   -0.76300E-02  3262   0.111E+00    0.153E+00
RMM:   5    -0.435114218237E+02    0.13791E-01   -0.13059E-02  3200   0.504E-01    0.633E-01
RMM:   6    -0.435105427790E+02    0.87904E-03   -0.14676E-03  3140   0.135E-01    0.313E-01
RMM:   7    -0.435106656924E+02   -0.12291E-03   -0.61033E-04  3035   0.976E-02    0.391E-01
RMM:   8    -0.435102913429E+02    0.37435E-03   -0.31501E-04  2769   0.747E-02    0.227E-01
RMM:   9    -0.435102635043E+02    0.27839E-04   -0.15377E-04  2474   0.486E-02
  20 F= -.43510264E+02 E0= -.43510705E+02  d E =-.281347E-01  mag=     6.9995
 curvature:  -3.35 expect dE=-0.534E-01 dE for cont linesearch -0.208E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   1.4165  next Energy=   -43.510707 (dE=-0.286E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435150922082E+02   -0.48009E-02   -0.12084E-01  4016   0.179E+00    0.580E-01
RMM:   2    -0.435301442082E+02   -0.15052E-01   -0.67644E-02  3203   0.107E+00    0.205E+00
RMM:   3    -0.435133069716E+02    0.16837E-01   -0.19442E-02  3212   0.563E-01    0.116E+00
RMM:   4    -0.435144527457E+02   -0.11458E-02   -0.13229E-02  3189   0.473E-01    0.843E-01
RMM:   5    -0.435112243083E+02    0.32284E-02   -0.35635E-03  3153   0.267E-01    0.261E-01
RMM:   6    -0.435118456761E+02   -0.62137E-03   -0.89126E-04  3050   0.124E-01    0.377E-01
RMM:   7    -0.435113142855E+02    0.53139E-03   -0.30978E-04  2963   0.744E-02    0.758E-02
RMM:   8    -0.435115137521E+02   -0.19947E-03   -0.22224E-04  2598   0.590E-02    0.116E-01
RMM:   9    -0.435114700704E+02    0.43682E-04   -0.92044E-05  2405   0.443E-02
  21 F= -.43511470E+02 E0= -.43511911E+02  d E =-.293413E-01  mag=     6.9997
 curvature:  -0.71 expect dE=-0.113E-01 dE for cont linesearch -0.464E-03
 trial: gam= 0.19082 g(F)=  0.146E-01 g(S)=  0.116E-02 ort =-0.968E-02 (trialstep = 0.123E+01)
 search vector abs. value=  0.173E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435187569729E+02   -0.72432E-02   -0.19843E+00  3504   0.514E+00    0.494E-01
RMM:   2    -0.435425474420E+02   -0.23790E-01   -0.11505E-01  3303   0.142E+00    0.229E+00
RMM:   3    -0.435254193446E+02    0.17128E-01   -0.25271E-02  3235   0.644E-01    0.116E+00
RMM:   4    -0.435258384808E+02   -0.41914E-03   -0.67946E-03  3198   0.368E-01    0.493E-01
RMM:   5    -0.435248043358E+02    0.10341E-02   -0.12391E-03  3093   0.152E-01    0.256E-01
RMM:   6    -0.435248809773E+02   -0.76641E-04   -0.24184E-04  2853   0.623E-02    0.220E-01
RMM:   7    -0.435247931118E+02    0.87865E-04   -0.29591E-04  2664   0.694E-02    0.198E-01
RMM:   8    -0.435244716939E+02    0.32142E-03   -0.20346E-04  2616   0.601E-02    0.132E-01
RMM:   9    -0.435244749997E+02   -0.33058E-05   -0.27856E-05  2083   0.288E-02
  22 F= -.43524475E+02 E0= -.43524893E+02  d E =-.130049E-01  mag=     6.9998
 trial-energy change:   -0.013005  1 .order   -0.013612   -0.017083   -0.010142
 step:   3.0189(harm=  3.0189)  dis= 0.02705  next Energy=   -43.532494 (dE=-0.210E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435174134916E+02    0.70582E-02   -0.42400E+00  3840   0.752E+00    0.690E-01
RMM:   2    -0.435575047244E+02   -0.40091E-01   -0.24109E-01  3303   0.205E+00    0.214E+00
RMM:   3    -0.435364157204E+02    0.21089E-01   -0.49895E-02  3241   0.916E-01    0.145E+00
RMM:   4    -0.435318068421E+02    0.46089E-02   -0.97220E-03  3208   0.415E-01    0.526E-01
RMM:   5    -0.435311146502E+02    0.69219E-03   -0.26169E-03  3140   0.218E-01    0.360E-01
RMM:   6    -0.435312318734E+02   -0.11722E-03   -0.94949E-04  3030   0.119E-01    0.501E-01
RMM:   7    -0.435301694424E+02    0.10624E-02   -0.78538E-04  3046   0.116E-01    0.182E-01
RMM:   8    -0.435297617586E+02    0.40768E-03   -0.38331E-04  2821   0.760E-02    0.129E-01
RMM:   9    -0.435297727359E+02   -0.10977E-04   -0.12688E-04  2560   0.497E-02
  23 F= -.43529773E+02 E0= -.43530133E+02  d E =-.183027E-01  mag=     6.9999
 curvature:  -1.88 expect dE=-0.313E-01 dE for cont linesearch -0.547E-04
 trial: gam= 0.89576 g(F)=  0.200E-02 g(S)=  0.147E-01 ort =-0.710E-03 (trialstep = 0.938E+00)
 search vector abs. value=  0.293E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.437322605917E+02   -0.20250E+00   -0.38652E+00  3824   0.112E+01    0.408E+00
RMM:   2    -0.438488190278E+02   -0.11656E+00   -0.25211E+00  3206   0.704E+00    0.571E+00
RMM:   3    -0.437588260905E+02    0.89993E-01   -0.11591E+00  3275   0.435E+00    0.656E+00
RMM:   4    -0.435524805880E+02    0.20635E+00   -0.19871E-01  3200   0.196E+00    0.296E+00
RMM:   5    -0.435410113872E+02    0.11469E-01   -0.39223E-02  3218   0.774E-01    0.138E+00
RMM:   6    -0.435345497838E+02    0.64616E-02   -0.19342E-02  3244   0.541E-01    0.748E-01
RMM:   7    -0.435335185601E+02    0.10312E-02   -0.28733E-03  3205   0.228E-01    0.572E-01
RMM:   8    -0.435342446084E+02   -0.72605E-03   -0.27772E-03  3231   0.208E-01    0.678E-01
RMM:   9    -0.435337353367E+02    0.50927E-03   -0.10774E-03  3199   0.126E-01    0.319E-01
RMM:  10    -0.435339725904E+02   -0.23725E-03   -0.11631E-03  3070   0.136E-01    0.216E-01
RMM:  11    -0.435344000087E+02   -0.42742E-03   -0.40941E-04  2879   0.886E-02    0.124E-01
RMM:  12    -0.435344932928E+02   -0.93284E-04   -0.61467E-05  2251   0.386E-02    0.221E-02
RMM:  13    -0.435345948177E+02   -0.10152E-03   -0.13732E-05  2087   0.160E-02    0.197E-02
RMM:  14    -0.435347096167E+02   -0.11480E-03   -0.56492E-06  2054   0.109E-02    0.112E-02
RMM:  15    -0.435348320050E+02   -0.12239E-03   -0.43000E-06  1857   0.717E-03    0.320E-03
RMM:  16    -0.435349232446E+02   -0.91240E-04   -0.19863E-06  1506   0.515E-03    0.257E-03
RMM:  17    -0.435350092495E+02   -0.86005E-04   -0.21485E-06  1450   0.480E-03    0.224E-03
RMM:  18    -0.435350628856E+02   -0.53636E-04   -0.12953E-06  1302   0.437E-03    0.184E-03
RMM:  19    -0.435351511724E+02   -0.88287E-04   -0.21855E-06  1416   0.456E-03    0.113E-03
RMM:  20    -0.435352101477E+02   -0.58975E-04   -0.17023E-06  1315   0.426E-03    0.101E-03
RMM:  21    -0.435352532941E+02   -0.43146E-04   -0.16369E-06  1326   0.418E-03
  24 F= -.43535253E+02 E0= -.43535527E+02  d E =-.548056E-02  mag=     6.9996
 trial-energy change:   -0.005481  1 .order   -0.005159   -0.015020    0.004702
 step:   0.7301(harm=  0.7143)  dis= 0.00640  next Energy=   -43.535771 (dE=-0.600E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435456997648E+02   -0.10490E-01   -0.19129E-01  3808   0.253E+00    0.894E-01
RMM:   2    -0.435502752964E+02   -0.45755E-02   -0.11197E-01  3200   0.144E+00    0.133E+00
RMM:   3    -0.435494326091E+02    0.84269E-03   -0.62067E-02  3278   0.100E+00    0.145E+00
RMM:   4    -0.435386401962E+02    0.10792E-01   -0.14027E-02  3200   0.497E-01    0.901E-01
RMM:   5    -0.435360014242E+02    0.26388E-02   -0.21079E-03  3079   0.194E-01    0.180E-01
RMM:   6    -0.435359637819E+02    0.37642E-04   -0.42124E-04  3079   0.664E-02
  25 F= -.43535964E+02 E0= -.43536238E+02  d E =-.619105E-02  mag=     6.9997
 curvature:  -0.65 expect dE=-0.768E-02 dE for cont linesearch -0.301E-02
 ZBRENT: interpolating
 opt :   0.4226  next Energy=   -43.537756 (dE=-0.798E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435571157808E+02   -0.21114E-01   -0.40780E-01  3824   0.368E+00    0.132E+00
RMM:   2    -0.435690201820E+02   -0.11904E-01   -0.24945E-01  3200   0.214E+00    0.203E+00
RMM:   3    -0.435620612153E+02    0.69590E-02   -0.13356E-01  3257   0.149E+00    0.209E+00
RMM:   4    -0.435391475486E+02    0.22914E-01   -0.18958E-02  3200   0.609E-01    0.974E-01
RMM:   5    -0.435366710243E+02    0.24765E-02   -0.34476E-03  3167   0.245E-01    0.469E-01
RMM:   6    -0.435367113350E+02   -0.40311E-04   -0.35029E-03  3143   0.215E-01    0.639E-01
RMM:   7    -0.435352566960E+02    0.14546E-02   -0.12031E-03  3070   0.146E-01    0.163E-01
RMM:   8    -0.435355919791E+02   -0.33528E-03   -0.52412E-04  3052   0.960E-02    0.197E-01
RMM:   9    -0.435354681278E+02    0.12385E-03   -0.43185E-04  2670   0.840E-02    0.141E-01
RMM:  10    -0.435354076421E+02    0.60486E-04   -0.88808E-05  2402   0.451E-02    0.311E-02
RMM:  11    -0.435354396887E+02   -0.32047E-04   -0.21631E-05  2074   0.203E-02
  26 F= -.43535440E+02 E0= -.43535750E+02  d E =-.566695E-02  mag=     6.9999
 curvature:  -0.39 expect dE=-0.812E-03 dE for cont linesearch -0.114E-03
 trial: gam=-0.12032 g(F)=  0.159E-02 g(S)=  0.511E-03 ort = 0.294E-02 (trialstep = 0.835E+00)
 search vector abs. value=  0.182E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435338479116E+02    0.15597E-02   -0.24217E-01  4544   0.379E+00    0.269E-01
RMM:   2    -0.435385117413E+02   -0.46638E-02   -0.36690E-02  3353   0.585E-01    0.638E-01
RMM:   3    -0.435370125473E+02    0.14992E-02   -0.42636E-03  3221   0.255E-01    0.438E-01
RMM:   4    -0.435371852134E+02   -0.17267E-03   -0.22740E-03  2985   0.190E-01    0.424E-01
RMM:   5    -0.435364316089E+02    0.75360E-03   -0.91202E-04  2885   0.136E-01    0.140E-01
RMM:   6    -0.435363348094E+02    0.96800E-04   -0.10875E-04  2534   0.474E-02    0.731E-02
RMM:   7    -0.435363282710E+02    0.65384E-05   -0.75233E-05  2342   0.382E-02
  27 F= -.43536328E+02 E0= -.43536628E+02  d E =-.888582E-03  mag=     6.9999
 trial-energy change:   -0.000889  1 .order   -0.001139   -0.001460   -0.000818
 step:   1.8986(harm=  1.8986)  dis= 0.00605  next Energy=   -43.537100 (dE=-0.166E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.435321804717E+02    0.41543E-02   -0.38983E-01  4656   0.484E+00    0.338E-01
RMM:   2    -0.435393159569E+02   -0.71355E-02   -0.58592E-02  3357   0.737E-01    0.769E-01
RMM:   3    -0.435372804638E+02    0.20355E-02   -0.66015E-03  3260   0.319E-01    0.592E-01
RMM:   4    -0.435370503453E+02    0.23012E-03   -0.34430E-03  3105   0.234E-01    0.499E-01
RMM:   5    -0.435360700897E+02    0.98026E-03   -0.13114E-03  2960   0.162E-01    0.187E-01
RMM:   6    -0.435357538280E+02    0.31626E-03   -0.18044E-04  2597   0.608E-02    0.764E-02
RMM:   7    -0.435357291100E+02    0.24718E-04   -0.15110E-04  2581   0.513E-02
  28 F= -.43535729E+02 E0= -.43536019E+02  d E =-.289421E-03  mag=     6.9999
 curvature:  -0.99 expect dE=-0.593E-03 dE for cont linesearch -0.681E-06
 trial: gam= 0.23507 g(F)=  0.532E-03 g(S)=  0.684E-04 ort =-0.354E-04 (trialstep = 0.105E+01)
 search vector abs. value=  0.684E-03
 reached required accuracy - stopping structural energy minimisation
